NP-MRD: Showing NP-Card for Pradimicin D (NP0011951)

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Record Information

Version

2.0

Created at

2021-01-05 21:28:44 UTC

Updated at

2021-07-15 17:10:25 UTC

NP-MRD ID

NP0011951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pradimicin D

Provided By

NPAtlas

Description

Pradimicin D is found in Actinomadura, Actinomadura hibisca and Actinomadura hibisca P157-2 (ATCC 53557). Pradimicin D was first documented in 1990 (PMID: 2387770). Based on a literature review very few articles have been published on 2-{[hydroxy(2,5,11,17-tetrahydroxy-10-{[3-hydroxy-6-methyl-5-(methylamino)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl)methylidene]amino}acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

101107  0  0  0  0            999 V2000
   -7.2321    0.2509    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -0.5018    0.7173 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9513    0.3971    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6216    1.3042   -0.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8973    2.7365    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    1.0959   -0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.6089    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1745    1.7283    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    2.9476   -0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6810    2.9985    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    3.6782    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    3.6693    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    4.4575    4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.9625    2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    2.8736    3.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.1521    3.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    3.4439    4.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    3.1456    5.5192 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4492    3.8034    6.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    4.5098    7.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    3.6501    7.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    2.2527    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.5977    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.2709    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.7019   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    1.9533   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    1.2514   -2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.2961   -3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    0.0559   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.7539   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.4351   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.9831   -2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -1.2677   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.7187   -3.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -2.7042   -4.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -3.4315   -5.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -4.4066   -5.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -5.2579   -6.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -3.1860   -6.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -2.1860   -5.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -1.9790   -6.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.4633   -4.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -0.4343   -4.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -0.1542   -5.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    3.0557   -1.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0128    3.0314   -2.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    0.6877    1.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4467   -0.0363    1.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -0.3695    1.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7354   -1.4493    2.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.6654    1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7117   -3.4795    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -4.7524    1.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5279   -4.7256   -0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4238   -6.0114   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -4.2638    0.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5783   -3.4571   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -3.4471    1.6705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4662   -4.4050    2.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4316    1.0549    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2548    0.6978   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1495   -0.4140    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709   -1.0864   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.9794    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.9547   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    2.9230    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    3.4595   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    2.9249   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    2.6027    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    3.8001    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    4.2387    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    5.2794    4.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    3.8176    5.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    5.0147    4.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    4.0330    5.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    3.4792    4.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    2.0260    5.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    4.4314    8.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.4390    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.4953   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.1801   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -2.8713   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -4.6935   -7.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -5.5846   -6.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -6.1220   -6.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -3.7766   -7.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.3687   -6.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    4.0495   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    3.5443   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.2323    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.5110    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -0.6709    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -2.3983    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -5.0229    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -5.5334    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -4.0800   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -6.3720   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -5.0549    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -3.9610   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -2.8266    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -4.9699    2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 28 29  1  0  0  0  0
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 45 46  1  0  0  0  0
  7 47  1  0  0  0  0
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 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 49  3  1  0  0  0  0
 58 51  1  0  0  0  0
 45  9  1  0  0  0  0
 24 10  1  0  0  0  0
 30 25  1  0  0  0  0
 42 34  1  0  0  0  0
 43 28  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2 63  1  0  0  0  0
  3 64  1  1  0  0  0
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 58100  1  1  0  0  0
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M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -7.2321    0.2509    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -0.5018    0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    0.3971    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6216    1.3042   -0.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8973    2.7365    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    1.0959   -0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.6089    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1745    1.7283    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    2.9476   -0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6810    2.9985    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    3.6782    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    3.6693    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    4.4575    4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.9625    2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    2.8736    3.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.1521    3.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    3.4439    4.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    3.1456    5.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    3.8034    6.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    4.5098    7.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    3.6501    7.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    2.2527    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.5977    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9470    1.7019   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7972    0.0559   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.7539   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.4351   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.9831   -2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -1.2677   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.7187   -3.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -2.7042   -4.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -3.4315   -5.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -4.4066   -5.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -5.2579   -6.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -3.1860   -6.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -2.1860   -5.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121573D          

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M  END
> <DATABASE_ID>
NP0011951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)C1=C(C([H])=C2C(=C1O[H])C1=C(C([H])=C3C(=O)C4=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C4C(=O)C3=C1O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N2O18/c1-11-5-17-24(31(50)21(11)37(54)41-9-20(44)45)23-15(8-16-25(32(23)51)28(47)14-6-13(55-4)7-18(42)22(14)27(16)46)29(48)35(17)58-39-34(53)36(26(40-3)12(2)57-39)59-38-33(52)30(49)19(43)10-56-38/h5-8,12,19,26,29-30,33-36,38-40,42-43,48-53H,9-10H2,1-4H3,(H,41,54)(H,44,45)/t12-,19+,26-,29-,30-,33+,34-,35+,36+,38+,39-/m1/s1

> <INCHI_KEY>
XTZUCVXVWVTYDG-UHFFFAOYSA-N

> <FORMULA>
C39H42N2O18

> <MOLECULAR_WEIGHT>
826.761

> <EXACT_MASS>
826.24326252

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
83.09104437900123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(10S,11R)-2,5,11,17-tetrahydroxy-10-{[(2R,3R,4S,5R,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}acetic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-1.0889502544472973

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.008958692307346

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6981146702194283

> <JCHEM_PKA_STRONGEST_BASIC>
8.99675259314529

> <JCHEM_POLAR_SURFACE_AREA>
320.56

> <JCHEM_REFRACTIVITY>
198.54969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(10S,11R)-2,5,11,17-tetrahydroxy-10-{[(2R,3R,4S,5R,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -7.2321    0.2509    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -0.5018    0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6216    1.3042   -0.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8973    2.7365    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    1.0959   -0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6810    2.9985    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    3.6782    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    3.6693    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    4.4575    4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.9625    2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    2.8736    3.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58100  1  1
 59101  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.232   0.251   0.431  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.038  -0.502   0.717  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.951   0.397   1.027  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.622   1.304  -0.179  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.897   2.736   0.186  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.303   1.096  -0.551  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.466   1.609   0.439  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.175   1.728   0.055  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.565   2.948  -0.010  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.681   2.999   0.836  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.617   3.678   2.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.673   3.669   2.906  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.508   4.457   4.153  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.813   2.962   2.628  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.925   2.874   3.550  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.963   2.152   3.224  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.121   3.444   4.815  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.401   3.146   5.519  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.449   3.803   6.828  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.469   4.510   7.165  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.534   3.650   7.652  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.895   2.253   1.410  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.013   1.598   1.155  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.841   2.271   0.529  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.947   1.702  -0.804  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.918   1.953  -1.697  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.841   1.251  -2.872  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.776   0.296  -3.182  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.797   0.056  -2.288  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.900   0.754  -1.085  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.916   0.435  -0.299  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.751  -0.983  -2.649  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.704  -1.268  -1.902  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.595  -1.719  -3.915  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.528  -2.704  -4.181  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.416  -3.432  -5.341  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.361  -4.407  -5.577  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.422  -5.258  -6.694  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.398  -3.186  -6.222  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.431  -2.186  -5.978  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.444  -1.979  -6.876  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.563  -1.463  -4.798  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.617  -0.434  -4.447  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.663  -0.154  -5.198  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.034   3.056  -1.417  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.013   3.031  -2.388  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.638   0.688   1.645  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.447  -0.036   1.867  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.639  -0.370   1.259  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.735  -1.449   2.068  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.626  -2.665   1.433  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.712  -3.479   1.625  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.523  -4.752   1.085  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.528  -4.726  -0.056  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.424  -6.011  -0.569  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.172  -4.264   0.368  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.578  -3.457  -0.604  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.367  -3.447   1.671  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.466  -4.405   2.673  0.00  0.00           O+0
HETATM   60  H   UNK     0      -7.432   1.055   1.175  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.255   0.698  -0.575  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.149  -0.414   0.489  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.771  -1.086  -0.086  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.239   0.979   1.908  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.306   0.955  -0.997  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.822   2.923   1.281  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.314   3.459  -0.414  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.965   2.925  -0.063  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.838   2.603   0.730  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.208   3.800   0.219  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.262   4.239   2.242  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.219   5.279   4.204  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.346   3.818   5.016  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.504   5.015   4.069  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.510   4.033   5.326  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.240   3.479   4.908  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.427   2.026   5.580  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.888   4.431   8.171  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.895   1.439   1.552  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.002   1.495  -3.530  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.676  -0.180  -0.286  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.317  -2.871  -3.472  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.095  -4.694  -7.582  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.478  -5.585  -6.891  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.723  -6.122  -6.598  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.338  -3.777  -7.123  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.708  -1.369  -6.886  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.483   4.050  -1.535  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.797   3.544  -2.040  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.858   1.232   2.555  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.492  -0.511   2.735  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.369  -0.671   0.187  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.591  -2.398   0.326  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.512  -5.023   0.636  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.293  -5.533   1.826  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.932  -4.080  -0.870  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.322  -6.372  -0.845  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.458  -5.055   0.597  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.311  -3.961  -1.400  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.452  -2.827   1.743  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.639  -4.970   2.579  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63                                                  
CONECT    3    2    4   49   64                                             
CONECT    4    3    5    6   65                                             
CONECT    5    4   66   67   68                                             
CONECT    6    4    7                                                       
CONECT    7    6    8   47   69                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   45   70                                             
CONECT   10    9   11   24                                                  
CONECT   11   10   12   71                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   72   73   74                                             
CONECT   14   12   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   75                                                  
CONECT   18   17   19   76   77                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   78                                                       
CONECT   22   14   23   24                                                  
CONECT   23   22   79                                                       
CONECT   24   22   25   10                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   80                                                  
CONECT   28   27   29   43                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   81                                                       
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36   82                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   83   84   85                                             
CONECT   39   36   40   86                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   87                                                       
CONECT   42   40   43   34                                                  
CONECT   43   42   44   28                                                  
CONECT   44   43                                                            
CONECT   45   26   46    9   88                                             
CONECT   46   45   89                                                       
CONECT   47    7   48   49   90                                             
CONECT   48   47   91                                                       
CONECT   49   47   50    3   92                                             
CONECT   50   49   51                                                       
CONECT   51   50   52   58   93                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   94   95                                             
CONECT   54   53   55   56   96                                             
CONECT   55   54   97                                                       
CONECT   56   54   57   58   98                                             
CONECT   57   56   99                                                       
CONECT   58   56   59   51  100                                             
CONECT   59   58  101                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    7                                                            
CONECT   70    9                                                            
CONECT   71   11                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   27                                                            
CONECT   81   31                                                            
CONECT   82   35                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   41                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   51                                                            
CONECT   94   53                                                            
CONECT   95   53                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   56                                                            
CONECT   99   57                                                            
CONECT  100   58                                                            
CONECT  101   59                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  214    0
END

RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -7.2321    0.2509    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -0.5018    0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    0.3971    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6216    1.3042   -0.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8973    2.7365    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    1.0959   -0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.6089    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1745    1.7283    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    2.9476   -0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6810    2.9985    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    3.6782    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    3.6693    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    4.4575    4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.9625    2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    2.8736    3.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.1521    3.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    3.4439    4.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    3.1456    5.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    3.8034    6.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    4.5098    7.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    3.6501    7.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    2.2527    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.5977    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.2709    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.7019   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    1.9533   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    1.2514   -2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.2961   -3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    0.0559   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.7539   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.4351   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.9831   -2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -1.2677   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.7187   -3.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -2.7042   -4.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -3.4315   -5.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -4.4066   -5.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -5.2579   -6.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -3.1860   -6.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -2.1860   -5.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -1.9790   -6.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.4633   -4.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -0.4343   -4.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -0.1542   -5.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    3.0557   -1.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0128    3.0314   -2.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    0.6877    1.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4467   -0.0363    1.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -0.3695    1.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7354   -1.4493    2.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.6654    1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7117   -3.4795    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -4.7524    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -4.7256   -0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4238   -6.0114   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -4.2638    0.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5783   -3.4571   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -3.4471    1.6705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4662   -4.4050    2.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4316    1.0549    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2548    0.6978   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[hydroxy(2,5,11,17-tetrahydroxy-10-{[3-hydroxy-6-methyl-5-(methylamino)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl)methylidene]amino}acetate	Generator
N-((-5-O-(4,6-Dideoxy-4-(methylamino)-3-O-(beta-D-xylopyranosyl)-beta-D-galactopyranosyl)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)glycine	MeSH
Pradimicin D	MeSH

Chemical Formula

C₃₉H₄₂N₂O₁₈

Average Mass

826.7610 Da

Monoisotopic Mass

826.24326 Da

IUPAC Name

2-{[(10S,11R)-2,5,11,17-tetrahydroxy-10-{[(2R,3R,4S,5R,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}acetic acid

Traditional Name

{[(10S,11R)-2,5,11,17-tetrahydroxy-10-{[(2R,3R,4S,5R,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}acetic acid

CAS Registry Number

Not Available

SMILES

CNC1C(C)OC(OC2C(O)C3=C(C(O)=C4C(=O)C5=CC(OC)=CC(O)=C5C(=O)C4=C3)C3=C(O)C(C(=O)NCC(O)=O)=C(C)C=C23)C(O)C1OC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C39H42N2O18/c1-11-5-17-24(31(50)21(11)37(54)41-9-20(44)45)23-15(8-16-25(32(23)51)28(47)14-6-13(55-4)7-18(42)22(14)27(16)46)29(48)35(17)58-39-34(53)36(26(40-3)12(2)57-39)59-38-33(52)30(49)19(43)10-56-38/h5-8,12,19,26,29-30,33-36,38-40,42-43,48-53H,9-10H2,1-4H3,(H,41,54)(H,44,45)

InChI Key

XTZUCVXVWVTYDG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinomadura	NPAtlas	2387770
Actinomadura hibisca	LOTUS Database	35616633
Actinomadura hibisca P157-2 (ATCC 53557)	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.61	ALOGPS
logP	-1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	320.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	198.55 m³·mol⁻¹	ChemAxon
Polarizability	83.09 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020695

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2339309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sawada Y, Nishio M, Yamamoto H, Hatori M, Miyaki T, Konishi M, Oki T: New antifungal antibiotics, pradimicins D and E. Glycine analogs of pradimicins A and C. J Antibiot (Tokyo). 1990 Jul;43(7):771-7. doi: 10.7164/antibiotics.43.771. [PubMed:2387770 ]

Showing NP-Card for Pradimicin D (NP0011951)

MOL for NP0011951 (Pradimicin D)

3D MOL for NP0011951 (Pradimicin D)

3D SDF for NP0011951 (Pradimicin D)

3D-SDF for NP0011951 (Pradimicin D)

PDB for NP0011951 (Pradimicin D)

3D PDB for NP0011951 (Pradimicin D)

SMILES for NP0011951 (Pradimicin D)

INCHI for NP0011951 (Pradimicin D)

Structure for NP0011951 (Pradimicin D)

3D Structure for NP0011951 (Pradimicin D)